3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile

C14H17N3O — CID 117023517

IUPAC3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCC1(C)CNCCC(=O)N1c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O/c1-14(2)10-16-7-6-13(18)17(14)12-5-3-4-11(8-12)9-15/h3-5,8,16H,6-7,10H2,1-2H3
InChIKeyZOTDRKZKLUOOGS-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.66
Rot. Bonds1

About 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile

3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile (PubChem CID 117023517) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
PubChem CID117023517
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile
SMILESCC1(C)CNCCC(=O)N1c1cccc(C#N)c1
InChIInChI=1S/C14H17N3O/c1-14(2)10-16-7-6-13(18)17(14)12-5-3-4-11(8-12)9-15/h3-5,8,16H,6-7,10H2,1-2H3
InChIKeyZOTDRKZKLUOOGS-UHFFFAOYSA-N
XLogP1.66
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
CID 117023493
3,3-dimethyl-4-(4-methylphenyl)-1,4-diazepan-5-one
CID 117023477
3-(5,5-dimethyl-2,6-dioxo-1,3-diazinan-1-yl)benzonitrile
CID 113308344
3-(2,2,5,5-tetramethyl-3-oxopiperazin-1-yl)benzonitrile
CID 117023912
3-(2,4,6-trioxo-1,3-diazinan-1-yl)benzonitrile
CID 112597673
3-(3,3-dimethyl-4-oxopiperidin-1-yl)benzonitrile
CID 117024335
3-(2,2-dimethyl-3-oxopiperidin-1-yl)benzonitrile
CID 117019177
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)benzonitrile
CID 79875276
3-(3,5-dioxo-1,2,4-triazolidin-4-yl)benzonitrile
CID 71417733
3-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)benzonitrile
CID 43385996
3-(3-oxopyrrolidin-1-yl)benzonitrile
CID 22000239
3-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzonitrile
CID 4224794

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile?
The IUPAC name of 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile (CID 117023517) is 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile?
The canonical SMILES for 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile is CC1(C)CNCCC(=O)N1c1cccc(C#N)c1.
What is the InChIKey of 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile?
The InChIKey is ZOTDRKZKLUOOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-14(2)10-16-7-6-13(18)17(14)12-5-3-4-11(8-12)9-15/h3-5,8,16H,6-7,10H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile?
3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile has a molecular weight of 243.31 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-7-oxo-1,4-diazepan-1-yl)benzonitrile is sourced from PubChem (CID 117023517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).